Formula of ABT-925 anhydrous free base (C20H27F3N6OS)
Identification of ABT-925 anhydrous free base Chemical Compound
Chemical Formula | C20H27F3N6OS |
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Molecular Weight | 456.52819 g/mol |
IUPAC Name | 2-[(3-{4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl}propyl)sulfanyl]-3,4-dihydropyrimidin-4-one |
SMILES String | CC(C)(C)c1nc(cc(n1)C(F)(F)F)N3CCN(CCCSc2nccc(=O)[nH]2)CC3 |
InChI | InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30) |
InChIKey | KXVAICSRMHXLJN-UHFFFAOYSA-N |
Chemical Formula Description
The ABT-925 anhydrous free base molecule contains a total of 58 atom(s). There are 27 Hydrogen atom(s), 20 Carbon atom(s), 6 Nitrogen atom(s), 1 Oxygen atom(s), 1 Sulfur atom(s), and 3 Fluorine atom(s). A chemical formula of ABT-925 anhydrous free base can therefore be written as:
C20H27F3N6OS
The chemical formula of ABT-925 anhydrous free base shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.
The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.
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- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying ABT-925 anhydrous free base Molecule
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Structure Data File (SDF/MOL File) of ABT-925 anhydrous free base
The structure data file (SDF/MOL File) of ABT-925 anhydrous free base is available for download in the SDF page of ABT-925 anhydrous free base providing the information about the atoms, bonds, connectivity and coordinates of ABT-925 anhydrous free base, which is not completely available in the chemical formula representation. The ABT-925 anhydrous free base structure data file can be imported to most of the cheminformatics software for further analysis and visualization.
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Chemical structure of ABT-925 anhydrous free base
The chemical structure image of ABT-925 anhydrous free base is available in chemical structure page of ABT-925 anhydrous free base, which specifies the molecular geometry, i.e., the spatial arrangement of atoms in the chemical formula of ABT-925 anhydrous free base and the chemical bonds that hold the atoms together.
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Molecular weight of ABT-925 anhydrous free base
The molecular weight of ABT-925 anhydrous free base is available in molecular weight page of ABT-925 anhydrous free base, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element specified in the chemical formula of ABT-925 anhydrous free base.
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InChI (IUPAC International Chemical Identifier) information of ABT-925 anhydrous free base
The molecular chemical formulas lack structural information. An alternative textual expression including the structural information is InChI. The full standard InChI of ABT-925 anhydrous free base is:
InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30)
It can provide a standard way to encode the molecular information of ABT-925 anhydrous free base to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of ABT-925 anhydrous free base is:
InChIKey=KXVAICSRMHXLJN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for ABT-925 anhydrous free base, but it needs to be linked to the full InChI to get back to the original structure of the ABT-925 anhydrous free base since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of ABT-925 anhydrous free base
The ABT-925 anhydrous free base compound may have different names depending on the various different situations of industrial applications. The list of the other names (synonyms) of ABT-925 anhydrous free base including the registry numbers is given below, if available:
- 4(3H)-Pyrimidinone, 2-((3-(4-(2-(1,1-dimethylethyl)-6-(trifluoromethyl)-4-pyrimidinyl)-1-piperazinyl)propyl)thio)-
- 4(1H)-Pyrimidinone, 2-((3-(4-(2-(1,1-dimethylethyl)-6-(trifluoromethyl)-4-pyrimidinyl)-1-piperazinyl)propyl)thio)-
- 2-(3-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propylthio)pyrimidin-4-ol
- 2-((3-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)propyl)thio)pyrimidin-4(3H)-one
- L018707
- A-37203
- A 37203
- LU 201640
- BDBM50177354
- E6CKI5C54O
- ABT-925 free base
- 220519-06-2
- A-437203
- ABT-925 anhydrous free base
ABT-925 anhydrous free base Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of ABT-925 anhydrous free base? |
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C20H27F3N6OS |
How many atoms and what are they in the ABT-925 anhydrous free base structure? |
58 atom(s) - 27 Hydrogen atom(s), 20 Carbon atom(s), 6 Nitrogen atom(s), 1 Oxygen atom(s), 1 Sulfur atom(s), and 3 Fluorine atom(s) |
How many chemical bonds and what are they in the ABT-925 anhydrous free base structure? |
60 bond(s) - 33 non-H bond(s), 9 multiple bond(s), 7 rotatable bond(s), 3 double bond(s), 6 aromatic bond(s), 3 six-membered ring(s), 1 secondary amide(s) (aliphatic), 1 tertiary amine(s) (aliphatic), 1 tertiary amine(s) (aromatic), 1 sulfide(s), and 1 Pyrimidine(s) |
What’s the molecular weight of ABT-925 anhydrous free base? |
456.52819 g/mol |
What’s the SMILES string of ABT-925 anhydrous free base? |
CC(C)(C)c1nc(cc(n1)C(F)(F)F)N3CCN(CCCSc2nccc(=O)[nH]2)CC3 |
What’s the InChI of ABT-925 anhydrous free base? |
InChI=1S/C20H27F3N6OS/c1-19(2,3)17-25-14(20(21,22)23)13-15(26-17)29-10-8-28(9-11-29)7-4-12-31-18-24-6-5-16(30)27-18/h5-6,13H,4,7-12H2,1-3H3,(H,24,27,30) |
What’s the InChIKey of ABT-925 anhydrous free base? |
KXVAICSRMHXLJN-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).